Data-Driven Approach for Controlled Icosahedral Boron-Rich Compound Growth
Bin Liu, Jeffrey Comer and James Edgar, Kansas State University
Icosahedral boron-rich compounds (IBCs) that contain structure-defining icosahedral B12 clusters exhibit extraordinary mechanical and electronic properties. In particular, these compounds are among the few materials that support p-n junctions attained through intentional doping and defect engineering. Being radiation-resistant, IBCs have the potential to outperform conventional semi-conductors for the development of nuclear battery technologies for uninterrupted long-period operation, especially in space and deep sea exploration.
The ultimate goal of this project is to determine the most influential defects that dictate the intrinsic electronic properties of two representative IBCs (i.e., B6O and MgAlB14). To do this, we seek to identify and control the process parameters with the most significant impact on crystal growth and electrical and mechanical properties.
The Kansas State University (K-State) team will leverage their newly established partnership with Lawrence Berkeley National Laboratory (LBNL) in this effort. Specifically, quantum mechanical density functional theory (DFT) and force field-based molecular dynamics simulations will be employed to generate a reliable IBC phase stability dataset. Crystal nucleation and crystal growth thermodynamics will be studied over a broad parameter space. The utilization and augmentation of the existing IBC dataset in the Materials Project database (developed and maintained at LBNL) is central to the research activities. The interactions between K-State and LBNL will facilitate the extraction, usage, and deposition of key data to better understand of IBC nucleation theory, control IBC phase stability and composition, and accelerate the deployment process. This combined theoretical-experimental strategy will be tested first on the binary (B-O) and ternary (B-O-Cu) systems for boron suboxide (B6O) synthesis. Then, a similar methodology will be applied to a ternary Mg-Al-B system governing the growth of MgAlB14 crystals. The controlled growth of these IBCs will provide a platform for manipulating electronic properties, enabling targeted materials engineering.
